MMsINC Database Search


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MMsINC code: MMs03078357

Type: Ionized
Formula: C₆H₇O₇-

SMILES:

OC(C(O)C(=O)CO)C(=O)C(=O)[O-]

InChI:

InChI=1/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-4,7,9-10H,1H2,(H,12,13)/p-1/t3-,4+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.044 kcal/mol

Physical Properties
Molecular Weight: 191.115 g/mol	logS: 0.09809	SlogP: -4.4114	Reactive groups: 1

Topological Properties
Globularity: 0.142029	Sterimol/B1: 2.72947	Sterimol/B2: 3.33901	Sterimol/B3: 3.37108
Sterimol/B4: 4.59843	Sterimol/L: 10.2496

Surface and Volume Properties
Accessible surface: 332.276	Positive charged surface: 157.857	Negative charged surface: 174.419	Volume: 146
Hydrophobic surface: 59.8239	Hydrophilic surface: 272.4521

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 2	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03078356
PUBCHEM-ZINC03869244